methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate

C21H32N2O6 — CID 100981195

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
SMILESCOC(=O)[C@@H](CCc1ccccc1NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O6/c1-20(2,3)28-18(25)22-15-11-9-8-10-14(15)12-13-16(17(24)27-7)23-19(26)29-21(4,5)6/h8-11,16H,12-13H2,1-7H3,(H,22,25)(H,23,26)/t16-/m1/s1
InChIKeyVZPLVRBGEPPGPS-MRXNPFEDSA-N
MW408.50 g/mol
LogP4.03
Rot. Bonds6

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate (PubChem CID 100981195) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
PubChem CID100981195
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
SMILESCOC(=O)[C@@H](CCc1ccccc1NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O6/c1-20(2,3)28-18(25)22-15-11-9-8-10-14(15)12-13-16(17(24)27-7)23-19(26)29-21(4,5)6/h8-11,16H,12-13H2,1-7H3,(H,22,25)(H,23,26)/t16-/m1/s1
InChIKeyVZPLVRBGEPPGPS-MRXNPFEDSA-N
XLogP4.03
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate with MolForge

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Related Compounds

methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11003896
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate
CID 107240144
methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate
CID 10636522
methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279721
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate
CID 11267155
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate (CID 100981195) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate is COC(=O)[C@@H](CCc1ccccc1NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate?
The InChIKey is VZPLVRBGEPPGPS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-20(2,3)28-18(25)22-15-11-9-8-10-14(15)12-13-16(17(24)27-7)23-19(26)29-21(4,5)6/h8-11,16H,12-13H2,1-7H3,(H,22,25)(H,23,26)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate has a molecular weight of 408.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate is sourced from PubChem (CID 100981195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).